HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Cyclopropyl-1,2-oxazole-3-carboxylic acid
5-Cyclopropylisoxazole-3-carboxylic aci& · 5-cyclopropyl-3-isoxazolecarboxylic acid · 3-Isoxazolecarboxylicacid, 5-cyclopropyl- · 3-Isoxazolecarboxylicacid,5-cyclopropyl-(9CI) · 5-cyclopropylisoxazole-3-carboxylic acid(SALTDATA: FREE)
Identifikatoren & physikalische Daten
| CAS No. | 110256-15-0 |
|---|---|
| Summenformel | C7H7NO3 |
| Durchschnittliche Molmasse | 153,14 g/mol |
| Monoisotopische Masse | 153,04259308 g/mol |
| SMILES | O=C(O)c1cc(C2CC2)on1 |
| InChIKey | OWMVXHFZCCPOTD-UHFFFAOYSA-N |
| PubChem CID | 1092113 |
| ChEMBL | CHEMBL4128366 |
| EC No. | 625-717-1 |
| DTXSID | DTXSID40360231 |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 179 |
| Schmelzpunkt | 96-100 °C(lit.) |
| Siedepunkt | 358.1±30.0 °C(Predicted) |
| Dichte | 1.445 |
| Lagerbedingungen | Sealed in dry,Store in freezer, under -20°C |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 3.46±0.10(Predicted) |
| InChI | 1S/C7H7NO3/c9-7(10)5-3-6(11-8-5)4-1-2-4/h3-4H,1-2H2,(H,9,10) |
| InChIKey | OWMVXHFZCCPOTD-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cc(on1)C2CC2 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2934999090 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
5-Cyclopropylisoxazole-3-carboxylic Acid is a compound that has been used in the discovery, design and synthesis of a selective S1P3 receptor allosteric agonist (N,N-Dicyclohexyl-5-propylisoxazole-3-carboxamide).